Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.69 | 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.735 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BS+ | boron monosulfide cation | 1.698 |
Highest value | BS- | boron monosulfide anion | 1.771 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BS- | boron monosulfide anion | 1.771 | 1 | 2 |
BS+ | boron monosulfide cation | 1.698 | 1 | 2 |